MMsINC Database Search


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MMsINC code: MMs03500132

Type: Neutral
Formula: C₂₁H₁₇N₅

SMILES:

[nH]1c2c(nc1/C(=C\c1c(n(nc1C)-c1ccccc1)C)/C#N)cccc2

InChI:

InChI=1/C21H17N5/c1-14-18(15(2)26(25-14)17-8-4-3-5-9-17)12-16(13-22)21-23-19-10-6-7-11-20(19)24-21/h3-12H,1-2H3,(H,23,24)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.109 kcal/mol

Physical Properties
Molecular Weight: 339.402 g/mol	logS: -5.05133	SlogP: 4.42962	Reactive groups: 0

Topological Properties
Globularity: 0.160502	Sterimol/B1: 2.17895	Sterimol/B2: 5.02751	Sterimol/B3: 6.43381
Sterimol/B4: 7.14388	Sterimol/L: 15.0863

Surface and Volume Properties
Accessible surface: 590.24	Positive charged surface: 323.133	Negative charged surface: 267.107	Volume: 335.5
Hydrophobic surface: 485.736	Hydrophilic surface: 104.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.